LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
units           metal
dimension       3
boundary        p p p

atom_style      spin

# necessary for the serial algorithm (sametag)
atom_modify     map array
read_data       Norm_randXY_8x8x32.data
Reading data file ...
  orthogonal box = (0 0 0) to (15 28.32 13.68)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  1024 atoms
  reading velocities ...
  1024 velocities
  read_data CPU = 0.004 seconds
replicate       1 1 2
Replication is creating a 1x1x2 = 2 times larger system...
  orthogonal box = (0 0 0) to (15 28.32 27.36)
  1 by 2 by 2 MPI processor grid
  2048 atoms
  replicate CPU = 0.002 seconds

mass            1 58.93

pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff      * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff      * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

neighbor        1.0 bin
neigh_modify    every 1 check no delay 0

fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix             2 all langevin/spin 0.0 0.0 21

fix             3 all nve/spin lattice moving
timestep        0.0001

# define outputs and computes

compute         out_mag    all spin
compute         out_pe     all pe
compute         out_ke     all ke
compute         out_temp   all temp

variable        magz      equal c_out_mag[3]
variable        magnorm   equal c_out_mag[4]
variable        emag      equal c_out_mag[5]
variable        tmag      equal c_out_mag[6]

thermo          20
thermo_style    custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify   format float %20.15g

compute         outsp all property/atom spx spy spz sp fmx fmy fmz
#dump            1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify     1 sort id
run             100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.499539
  ghost atom cutoff = 7.499539
  binsize = 3.7497695, bins = 5 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on, cut 7.499539
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 Mbytes
   Step          Time        v_magnorm        PotEng         v_emag         v_tmag          Temp          TotEng    
         0                     0    0.995669431555328     116726.359107923     -852.39231287395     34.9207785637843                    0     116726.359107923
        20                 0.002    0.995669419512638     70905.5692199804    -849.222502855646     34.6474282239503     172820.122483292     116632.998844479
        40                 0.004    0.995669419108591     71221.2391285209    -848.368412494784       34.97611050919     171555.103335676     116613.950357875
        60                 0.006     0.99566940895435     69647.7523345112    -845.585157291247     36.1001312564486     177502.681560664     116614.166098104
        80                 0.008    0.995669417344697     107415.560454912    -846.200874451992     37.9776090859263     35031.4099596403     116684.714477941
       100                  0.01    0.995669427709463     63849.6798245944    -836.341678212079     39.6809090980074     199492.565591024     116634.518317902
Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms

Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31016    | 0.31287    | 0.31496    |   0.3 | 31.56
Neigh   | 0.21999    | 0.22957    | 0.23793    |   1.7 | 23.15
Comm    | 0.015231   | 0.025975   | 0.036137   |   6.0 |  2.62
Output  | 0.00012037 | 0.00014855 | 0.0001849  |   0.0 |  0.01
Modify  | 0.4213     | 0.42166    | 0.42201    |   0.0 | 42.53
Other   |            | 0.001272   |            |       |  0.13

Nlocal:            512 ave         521 max         503 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:           4112 ave        4121 max        4103 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:          78736 ave       80265 max       77207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs:       157472 ave      160276 max      154668 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 629888
Ave neighs/atom = 307.5625
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:01
